Experiment: 3U7Q

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1M1N	PDB ENTRY 1M1N

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	291	16.5% v/v PEG6000, 0.55 M sodium chloride, 12.5% v/v MPD, 1.5% v/v xylitol, 0.2 M imidazole/malate buffer, pH 8.0, 0.1 mM Zwittergent 3-14, 0.55 mM spermine, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.9

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 81.19	�� = 90
b = 130.696	�� = 110.67
c = 107.224	�� = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2011-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	0.8	SLS	X06SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1	47.457	99.1	0.1	8.6	6.43	1122961	1112854	2	2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1	1.09	98.3		0.687	1.5	5.55

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1M1N	1	47.457	1112854	1056183	55903	99.16	0.12932	0.12844	0.14603	RANDOM	8.079

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.3		0.01	0.03		-0.32

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.432
r_dihedral_angle_2_deg	36.166
r_dihedral_angle_4_deg	20.094
r_dihedral_angle_3_deg	11.636
r_sphericity_bonded	8.834
r_dihedral_angle_1_deg	6.067
r_rigid_bond_restr	2.496
r_angle_other_deg	1.556
r_angle_refined_deg	1.541
r_chiral_restr	0.099

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	38.432
r_dihedral_angle_2_deg	36.166
r_dihedral_angle_4_deg	20.094
r_dihedral_angle_3_deg	11.636
r_sphericity_bonded	8.834
r_dihedral_angle_1_deg	6.067
r_rigid_bond_restr	2.496
r_angle_other_deg	1.556
r_angle_refined_deg	1.541
r_chiral_restr	0.099
r_bond_refined_d	0.011
r_gen_planes_refined	0.01
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	15928
Nucleic Acid Atoms
Solvent Atoms	2602
Heterogen Atoms	168

Software

Software
Software Name	Purpose
MOLREP	phasing
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.